4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline

C15H15BrN2O2 — CID 63462845

IUPAC4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
SMILESCCN(c1ccccc1C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-3-17(13-7-5-4-6-11(13)2)14-9-8-12(16)10-15(14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyQBDPJYKHRBFBFR-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline

4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline (PubChem CID 63462845) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
PubChem CID63462845
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
SMILESCCN(c1ccccc1C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-3-17(13-7-5-4-6-11(13)2)14-9-8-12(16)10-15(14)18(19)20/h4-10H,3H2,1-2H3
InChIKeyQBDPJYKHRBFBFR-UHFFFAOYSA-N
XLogP4.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
CID 63462693
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanone
CID 82967655
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 82969724
1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 115964357
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline (CID 63462845) is 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline is CCN(c1ccccc1C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
The InChIKey is QBDPJYKHRBFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-3-17(13-7-5-4-6-11(13)2)14-9-8-12(16)10-15(14)18(19)20/h4-10H,3H2,1-2H3.
What are the key properties of 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline?
4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline is sourced from PubChem (CID 63462845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).